2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C24H30ClN3O2 — CID 158548925

IUPAC2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESO=C(Cc1cc(-c2cccc(NC[C@@H]3CCCOC3)c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H30ClN3O2/c25-23-15-28-21(12-24(29)19-6-2-8-26-14-19)11-22(23)18-5-1-7-20(10-18)27-13-17-4-3-9-30-16-17/h1,5,7,10-11,15,17,19,26-27H,2-4,6,8-9,12-14,16H2/t17-,19+/m0/s1
InChIKeyWUIVNMCCKFUILG-PKOBYXMFSA-N
MW427.98 g/mol
LogP4.35
Rot. Bonds7

About 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 158548925) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
PubChem CID158548925
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESO=C(Cc1cc(-c2cccc(NC[C@@H]3CCCOC3)c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H30ClN3O2/c25-23-15-28-21(12-24(29)19-6-2-8-26-14-19)11-22(23)18-5-1-7-20(10-18)27-13-17-4-3-9-30-16-17/h1,5,7,10-11,15,17,19,26-27H,2-4,6,8-9,12-14,16H2/t17-,19+/m0/s1
InChIKeyWUIVNMCCKFUILG-PKOBYXMFSA-N
XLogP4.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-4-[3-(cyclopropylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157366170
2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157171682
2-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159699648
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
CID 159888925
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(2S)-oxolan-2-yl]ethanone
CID 158548924
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 160595387
2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
CID 159608998
2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
CID 146866515
2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 147173545
2-[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-morpholin-2-ylethanone;2-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-piperidin-3-yl]ethanone
CID 160686892
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284806
2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284766

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 158548925) is 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NC[C@@H]3CCCOC3)c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The InChIKey is WUIVNMCCKFUILG-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c25-23-15-28-21(12-24(29)19-6-2-8-26-14-19)11-22(23)18-5-1-7-20(10-18)27-13-17-4-3-9-30-16-17/h1,5,7,10-11,15,17,19,26-27H,2-4,6,8-9,12-14,16H2/t17-,19+/m0/s1.
What are the key properties of 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 427.98 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 158548925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).